Materials Data on Se2Br3N by Materials Project

doi:10.17188/1203260

Title: Materials Data on Se2Br3N by Materials Project

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Abstract

NSe2Br3 crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of eight NSe2Br3 clusters. N1+ is bonded in a bent 120 degrees geometry to two Se2- atoms. Both N–Se bond lengths are 1.77 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to one N1+ and two Br1+ atoms. There are one shorter (2.47 Å) and one longer (2.71 Å) Se–Br bond lengths. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to one N1+ and two Br1+ atoms. There are one shorter (2.40 Å) and one longer (2.79 Å) Se–Br bond lengths. There are three inequivalent Br1+ sites. In the first Br1+ site, Br1+ is bonded in a single-bond geometry to one Se2- atom. In the second Br1+ site, Br1+ is bonded in a 2-coordinate geometry to two Se2- atoms. In the third Br1+ site, Br1+ is bonded in a single-bond geometry to one Se2- atom.

Authors:: The Materials Project

Publication Date:: Tue Jul 14 00:00:00 EDT 2020

Other Number(s):: mp-29123

DOE Contract Number:: AC02-05CH11231; EDCBEE

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; Se2Br3N; Br-N-Se

OSTI Identifier:: 1203260

DOI:: https://doi.org/10.17188/1203260

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                    The Materials Project. Materials Data on Se2Br3N by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1203260.

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                    The Materials Project. Materials Data on Se2Br3N by Materials Project.  United States.  doi:https://doi.org/10.17188/1203260

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                    The Materials Project. 2020.  
"Materials Data on Se2Br3N by Materials Project".  United States.  doi:https://doi.org/10.17188/1203260.  https://www.osti.gov/servlets/purl/1203260. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1203260,

  title        = {Materials Data on Se2Br3N by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NSe2Br3 crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of eight NSe2Br3 clusters. N1+ is bonded in a bent 120 degrees geometry to two Se2- atoms. Both N–Se bond lengths are 1.77 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to one N1+ and two Br1+ atoms. There are one shorter (2.47 Å) and one longer (2.71 Å) Se–Br bond lengths. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to one N1+ and two Br1+ atoms. There are one shorter (2.40 Å) and one longer (2.79 Å) Se–Br bond lengths. There are three inequivalent Br1+ sites. In the first Br1+ site, Br1+ is bonded in a single-bond geometry to one Se2- atom. In the second Br1+ site, Br1+ is bonded in a 2-coordinate geometry to two Se2- atoms. In the third Br1+ site, Br1+ is bonded in a single-bond geometry to one Se2- atom.},

  doi          = {10.17188/1203260},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 14 00:00:00 EDT 2020},

  month        = {Tue Jul 14 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1203260

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